Alternatives and similar repositories for MolVS

Users that are interested in MolVS are comparing it to the libraries listed below

• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆261Updated 6 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆228Updated 2 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆230Updated 3 months ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆151Updated last week
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 10 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆212Updated last week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆182Updated 6 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆159Updated 3 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆188Updated 3 years ago
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆165Updated 11 months ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆258Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆254Updated 2 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆124Updated 3 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆196Updated 4 years ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 11 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆118Updated 2 years ago
• connorcoley / scscore
  ☆108Updated 4 years ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆200Updated 2 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆117Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆162Updated 4 months ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆137Updated 10 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆161Updated 2 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆151Updated 2 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆242Updated 2 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆196Updated last year
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆230Updated last week
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆93Updated 2 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆197Updated last month